3-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-1-[4-(thiophen-2-ylmethoxy)phenyl]urea

• ChemBase编号: 611874
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: c1(C(C2CC2)NC(=O)Nc2ccc(OCc3sccc3)cc2)n(ccn1)C
• Canonical SMILES: O=C(NC(c1nccn1C)C1CC1)Nc1ccc(cc1)OCc1cccs1
• InChI: InChI=1S/C20H22N4O2S/c1-24-11-10-21-19(24)18(14-4-5-14)23-20(25)22-15-6-8-16(9-7-15)26-13-17-3-2-12-27-17/h2-3,6-12,14,18H,4-5,13H2,1H3,(H2,22,23,25)
• InChIKey: OCNVZJHDCVJOPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-1-[4-(thiophen-2-ylmethoxy)phenyl]urea
• IUPAC传统名: 3-[cyclopropyl(1-methylimidazol-2-yl)methyl]-1-[4-(thiophen-2-ylmethoxy)phenyl]urea
• 别名: N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-N'-[4-(2-thienylmethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 14.103726
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9701333
• LogD (pH = 7.4): 3.4613154
• Log P: 3.476149
• 摩尔折射率: 105.9385 cm^3
• 极化性: 40.081165 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.59
• LOG S: -4.2
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 7